[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate

C25H18ClF5N6O3 — CID 167573551

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3cc(Cl)nc(C(F)(F)F)c3)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C25H18ClF5N6O3/c1-12(16-8-15(27)11-33-24(16)28)40-22(39)9-18-23(35-36-37(18)2)17-4-3-14(10-32-17)19(38)5-13-6-20(25(29,30)31)34-21(26)7-13/h3-4,6-8,10-12H,5,9H2,1-2H3/t12-/m1/s1
InChIKeyMFGDMDYGRUUDQZ-GFCCVEGCSA-N
MW580.90 g/mol
LogP4.89
Rot. Bonds8

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 167573551) has the molecular formula C25H18ClF5N6O3 and a molecular weight of 580.90 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
PubChem CID167573551
Molecular FormulaC25H18ClF5N6O3
Molecular Weight580.90 g/mol
Exact Mass580.10
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3cc(Cl)nc(C(F)(F)F)c3)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C25H18ClF5N6O3/c1-12(16-8-15(27)11-33-24(16)28)40-22(39)9-18-23(35-36-37(18)2)17-4-3-14(10-32-17)19(38)5-13-6-20(25(29,30)31)34-21(26)7-13/h3-4,6-8,10-12H,5,9H2,1-2H3/t12-/m1/s1
InChIKeyMFGDMDYGRUUDQZ-GFCCVEGCSA-N
XLogP4.89
TPSA112.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.90
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Preparation of (R)-1-(2-chloropyridin-3-yl)ethyl (4-(6-fluoro-5-(6-(trifluoromethyl)nicotinamido)pyridin-2-yl)-1-methyl-1H-1,2,3-triazol-5-yl)carbamate
CID 169644360
Ethyl 5-(6-chloro-3-pyridinyl)-1-(2,4-difluorophenyl)triazole-4-carboxylate
CID 139226288
Propan-2-yl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate
CID 139226300
Ethyl 4-chloro-2-(3-fluorophenyl)-1,5-naphthyridine-3-carboxylate
CID 67240006
Ethyl 6-chloro-4-((3-(trifluoromethyl)phenyl)amino)-1,5-naphthyridine-3-carboxylate
CID 86714218
Ethyl 2-chloro-4-methyl-7-(trifluoromethyl)-1,5-naphthyridine-3-carboxylate
CID 86720177
3-(Dimethylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-en-1-one;ethyl 2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
CID 87718401
Ethyl 8-chloro-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxylate
CID 89725095
Ethyl 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate
CID 129138240
Methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylate
CID 129138246
Propan-2-yl 1-(2-chloropyridin-4-yl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
CID 134340515
methyl 6-[5-(2-fluorophenyl)-2H-triazol-4-yl]-1,5-naphthyridine-3-carboxylate
CID 146661814

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 167573551) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3cc(Cl)nc(C(F)(F)F)c3)cn2)nnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The InChIKey is MFGDMDYGRUUDQZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C25H18ClF5N6O3/c1-12(16-8-15(27)11-33-24(16)28)40-22(39)9-18-23(35-36-37(18)2)17-4-3-14(10-32-17)19(38)5-13-6-20(25(29,30)31)34-21(26)7-13/h3-4,6-8,10-12H,5,9H2,1-2H3/t12-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 580.90 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 167573551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).